BARC/PUB/2015/0857

 
 

Towards an exact factorization of the molecular wave function

 
     
 
Author(s)

Parashar, S.; Sajeev, Y.; Ghosh, S. K.
(TCS)

Source

Molecular Physics, 2015. Vol. 113 (19-20): pp. 3067-3072

ABSTRACT

An exact single-product factorisation of the molecular wave function for the timedependent Schr̈odinger equation is investigated by using an ansatz involving a phase factor. By using the Frenkel variational method, we obtain the Schr̈odinger equations for the electronic and nuclear wave functions. The concept of a potential energy surface (PES) is retained by introducing a modified Hamiltonian as suggested earlier by Cederbaum. The parameter ω in the phase factor is chosen such that the equations of motion retain the physically appealing Born– Oppenheimer-like form, and is therefore unique.

 
 
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